2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C25H21F4N7O5 — CID 170944753

About 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944753) has the molecular formula C25H21F4N7O5 and a molecular weight of 575.48 g/mol. Its IUPAC name is 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944753
• Molecular Formula: C25H21F4N7O5
• Molecular Weight: 575.48 g/mol
• Exact Mass: 575.15
• IUPAC Name: 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@H](c1cnn(CCOC(F)(F)F)c1)c1cc(F)ccc1C#N
• InChI: InChI=1S/C25H21F4N7O5/c1-13(22-34-20(21(37)24(39)35(22)2)23(38)33-17-10-32-41-12-17)19(18-7-16(26)4-3-14(18)8-30)15-9-31-36(11-15)5-6-40-25(27,28)29/h3-4,7,9-13,19,37H,5-6H2,1-2H3,(H,33,38)/t13-,19-/m1/s1
• InChIKey: CTBXXXXCRIRLAC-BFUOFWGJSA-N
• XLogP: 3.41
• TPSA: 161.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944753) is 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@H](c1cnn(CCOC(F)(F)F)c1)c1cc(F)ccc1C#N.

What is the InChIKey of 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is CTBXXXXCRIRLAC-BFUOFWGJSA-N. The full InChI is InChI=1S/C25H21F4N7O5/c1-13(22-34-20(21(37)24(39)35(22)2)23(38)33-17-10-32-41-12-17)19(18-7-16(26)4-3-14(18)8-30)15-9-31-36(11-15)5-6-40-25(27,28)29/h3-4,7,9-13,19,37H,5-6H2,1-2H3,(H,33,38)/t13-,19-/m1/s1.

What are the key properties of 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 575.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).